4-chloro-2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide

C20H19ClFN5O4 — CID 118731594

IUPAC4-chloro-2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(Nc2ncc(F)c(Nc3cc(Cl)ccc3C(N)=O)n2)cc(OC)c1OC
InChIInChI=1S/C20H19ClFN5O4/c1-29-15-7-11(8-16(30-2)17(15)31-3)25-20-24-9-13(22)19(27-20)26-14-6-10(21)4-5-12(14)18(23)28/h4-9H,1-3H3,(H2,23,28)(H2,24,25,26,27)
InChIKeyBEOUFDUDVWXYGM-UHFFFAOYSA-N
MW447.85 g/mol
LogP3.88
Rot. Bonds8

About 4-chloro-2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide

4-chloro-2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide (PubChem CID 118731594) has the molecular formula C20H19ClFN5O4 and a molecular weight of 447.85 g/mol. Its IUPAC name is 4-chloro-2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name4-chloro-2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
PubChem CID118731594
Molecular FormulaC20H19ClFN5O4
Molecular Weight447.85 g/mol
Exact Mass447.11
IUPAC Name4-chloro-2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(Nc2ncc(F)c(Nc3cc(Cl)ccc3C(N)=O)n2)cc(OC)c1OC
InChIInChI=1S/C20H19ClFN5O4/c1-29-15-7-11(8-16(30-2)17(15)31-3)25-20-24-9-13(22)19(27-20)26-14-6-10(21)4-5-12(14)18(23)28/h4-9H,1-3H3,(H2,23,28)(H2,24,25,26,27)
InChIKeyBEOUFDUDVWXYGM-UHFFFAOYSA-N
XLogP3.88
TPSA120.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 4-chloro-2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide (CID 118731594) is 4-chloro-2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 4-chloro-2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 4-chloro-2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide is COc1cc(Nc2ncc(F)c(Nc3cc(Cl)ccc3C(N)=O)n2)cc(OC)c1OC.
What is the InChIKey of 4-chloro-2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The InChIKey is BEOUFDUDVWXYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O4/c1-29-15-7-11(8-16(30-2)17(15)31-3)25-20-24-9-13(22)19(27-20)26-14-6-10(21)4-5-12(14)18(23)28/h4-9H,1-3H3,(H2,23,28)(H2,24,25,26,27).
What are the key properties of 4-chloro-2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
4-chloro-2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide has a molecular weight of 447.85 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 118731594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).